(4S,4aS,8aS)-1-(2-hydroxypyridine-3-carbonyl)-4-phenyl-decahydroquinolin-4-ol

• ChemBase编号: 656603
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)c2c(nccc2)O)[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: Oc1ncccc1C(=O)N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C21H24N2O3/c24-19-16(9-6-13-22-19)20(25)23-14-12-21(26,15-7-2-1-3-8-15)17-10-4-5-11-18(17)23/h1-3,6-9,13,17-18,26H,4-5,10-12,14H2,(H,22,24)/t17-,18-,21+/m0/s1
• InChIKey: YHIAMYRUKKYGQE-BBTUJRGHSA-N

名称和登记号

名称

• IUPAC标准名: (4S,4aS,8aS)-1-(2-hydroxypyridine-3-carbonyl)-4-phenyl-decahydroquinolin-4-ol
• IUPAC传统名: (4S,4aS,8aS)-1-(2-hydroxypyridine-3-carbonyl)-4-phenyl-octahydroquinolin-4-ol
• 别名: (4S*,4aS*,8aS*)-1-[(2-hydroxy-3-pyridinyl)carbonyl]-4-phenyldecahydro-4-quinolinol

理论计算性质

JChem

• Acid pKa: 10.014635
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3599916
• LogD (pH = 7.4): 3.3589842
• Log P: 3.3600233
• 摩尔折射率: 99.4518 cm^3
• 极化性: 38.200024 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.07
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 2